ACCESSION: MSBNK-BAFG-CSL2311096306
RECORD_TITLE: Flecainide; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Flecainide
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₇H₂₀F₆N₂O₃
CH$EXACT_MASS: 414.1378
CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2
CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)
CH$LINK: CAS 54143-55-4
CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.983 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 415.1451
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-9100000000-79b72fbfd52c98cf7c6a
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  42.0417 1.7 17
  44.0571 8.2 82
  51.0303 42.6 430
  53.0075 7.2 72
  53.0444 5.1 51
  55.0598 4.6 46
  56.0558 6.1 61
  57.0176 1.7 17
  63.0105 1.1 11
  64.0345 4 40
  65.0423 1.9 19
  66.0495 1.3 13
  69.0723 1 10
  70.0267 1.5 15
  70.0677 1.5 15
  71.0324 2.1 21
  74.0179 1.1 11
  75.025 2.3 23
  77.0415 11.3 114
  79.0212 98.9 999
  79.0556 2.5 25
  81.0168 1.7 17
  81.036 1.1 11
  81.0722 3.9 39
  82.0232 1.8 18
  82.0674 3.8 38
  83.0126 15.6 157
  83.0298 8.5 85
  84.0824 8.3 83
  88.0129 3.2 32
  92.0272 3.7 37
  95.0305 3.8 38
  98.0981 3.8 38
  99.025 15.1 152
  101.0199 4.1 41
  107.013 24.4 246
  114.0276 9.9 100
  127.0186 2.5 25
  127.0323 1.2 12
  135.0072 2.7 27
//